2-[3-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-2-hydroxypropoxy]benzonitrile

C30H33F2N3O2 — CID 14574910

IUPAC2-[3-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-2-hydroxypropoxy]benzonitrile
SMILESN#Cc1ccccc1OCC(O)CN1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C30H33F2N3O2/c31-26-11-7-23(8-12-26)29(24-9-13-27(32)14-10-24)5-3-15-34-16-18-35(19-17-34)21-28(36)22-37-30-6-2-1-4-25(30)20-33/h1-2,4,6-14,28-29,36H,3,5,15-19,21-22H2
InChIKeyHTSHAMIBOIPFNW-UHFFFAOYSA-N
MW505.61 g/mol
LogP4.81
Rot. Bonds11

About 2-[3-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-2-hydroxypropoxy]benzonitrile

2-[3-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-2-hydroxypropoxy]benzonitrile (PubChem CID 14574910) has the molecular formula C30H33F2N3O2 and a molecular weight of 505.61 g/mol. Its IUPAC name is 2-[3-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-2-hydroxypropoxy]benzonitrile.

Molecular Properties

Compound Name2-[3-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-2-hydroxypropoxy]benzonitrile
PubChem CID14574910
Molecular FormulaC30H33F2N3O2
Molecular Weight505.61 g/mol
Exact Mass505.25
IUPAC Name2-[3-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-2-hydroxypropoxy]benzonitrile
SMILESN#Cc1ccccc1OCC(O)CN1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C30H33F2N3O2/c31-26-11-7-23(8-12-26)29(24-9-13-27(32)14-10-24)5-3-15-34-16-18-35(19-17-34)21-28(36)22-37-30-6-2-1-4-25(30)20-33/h1-2,4,6-14,28-29,36H,3,5,15-19,21-22H2
InChIKeyHTSHAMIBOIPFNW-UHFFFAOYSA-N
XLogP4.81
TPSA59.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.61
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-hydroxy-3-piperidin-1-ylpropoxy)benzonitrile
CID 43288772
2-[3-(3,4-dimethylpiperazin-1-yl)-2-hydroxypropoxy]benzonitrile
CID 63608981
(2R)-1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-phenylsulfanylpropan-2-ol
CID 3072712
2-[3-(4-ethyl-1,4-diazepan-1-yl)-2-hydroxypropoxy]benzonitrile
CID 126815230
1-(4-amino-2,3,5-trimethylphenoxy)-3-[4-[6,6-bis(4-fluorophenyl)hexyl]piperazin-1-yl]propan-2-ol
CID 11398927
1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-(2-methoxyphenyl)sulfanylpropan-2-ol;dihydrochloride
CID 3072729
2-[2-hydroxy-3-(5-oxo-1,4-diazepan-1-yl)propoxy]benzonitrile
CID 63003932
2-[2-hydroxy-3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propoxy]benzonitrile
CID 66391718
1-(N-benzylanilino)-3-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]propan-2-ol
CID 3072766
1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-(3-phenylpropylsulfanyl)propan-2-ol
CID 3072758
1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-(4-chlorophenyl)sulfanylpropan-2-ol
CID 3072724
1-[4-[4,4-bis(4-methoxyphenyl)butyl]piperazin-1-yl]-3-(3,4,5-trimethoxyphenoxy)propan-2-ol
CID 19005869

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-2-hydroxypropoxy]benzonitrile?
The IUPAC name of 2-[3-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-2-hydroxypropoxy]benzonitrile (CID 14574910) is 2-[3-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-2-hydroxypropoxy]benzonitrile.
What is the SMILES notation for 2-[3-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-2-hydroxypropoxy]benzonitrile?
The canonical SMILES for 2-[3-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-2-hydroxypropoxy]benzonitrile is N#Cc1ccccc1OCC(O)CN1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1.
What is the InChIKey of 2-[3-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-2-hydroxypropoxy]benzonitrile?
The InChIKey is HTSHAMIBOIPFNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F2N3O2/c31-26-11-7-23(8-12-26)29(24-9-13-27(32)14-10-24)5-3-15-34-16-18-35(19-17-34)21-28(36)22-37-30-6-2-1-4-25(30)20-33/h1-2,4,6-14,28-29,36H,3,5,15-19,21-22H2.
What are the key properties of 2-[3-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-2-hydroxypropoxy]benzonitrile?
2-[3-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-2-hydroxypropoxy]benzonitrile has a molecular weight of 505.61 g/mol, XLogP of 4.81, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-2-hydroxypropoxy]benzonitrile is sourced from PubChem (CID 14574910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).